4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enamide

C8H13FN2O — CID 175740698

IUPAC4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enamide
SMILESNC(=O)C=CCN1CC[C@H](F)C1
InChIInChI=1S/C8H13FN2O/c9-7-3-5-11(6-7)4-1-2-8(10)12/h1-2,7H,3-6H2,(H2,10,12)/t7-/m0/s1
InChIKeyAEXORYCIRZFRSW-ZETCQYMHSA-N
MW172.20 g/mol
LogP0.07
Rot. Bonds3

About 4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enamide

4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enamide (PubChem CID 175740698) has the molecular formula C8H13FN2O and a molecular weight of 172.20 g/mol. Its IUPAC name is 4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enamide.

Molecular Properties

Compound Name4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enamide
PubChem CID175740698
Molecular FormulaC8H13FN2O
Molecular Weight172.20 g/mol
Exact Mass172.10
IUPAC Name4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enamide
SMILESNC(=O)C=CCN1CC[C@H](F)C1
InChIInChI=1S/C8H13FN2O/c9-7-3-5-11(6-7)4-1-2-8(10)12/h1-2,7H,3-6H2,(H2,10,12)/t7-/m0/s1
InChIKeyAEXORYCIRZFRSW-ZETCQYMHSA-N
XLogP0.07
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluoropiperidin-1-yl)but-2-enamide
CID 175740699
(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoic acid
CID 130283749
(E)-4-(3-fluoropyrrolidin-1-yl)-N-iodobut-2-enamide
CID 166685789
(E)-4-(3-fluoropyrrolidin-1-yl)-1-(4-methylpiperazin-1-yl)but-2-en-1-one
CID 162736731
2-(3-fluoropyrrolidin-1-yl)acetaldehyde;hydrochloride
CID 115013371
(E)-4-(3-fluoroazetidin-1-yl)but-2-enoic acid;hydrochloride
CID 146047965
(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enamide
CID 149361626
2-[(3R)-3-fluoropyrrolidin-1-yl]acetamide;2-methylpropane
CID 162181974
4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)but-2-enoic acid
CID 76986901
1-[(E)-4-amino-4-oxobut-2-enyl]-N-phenylpiperidine-4-carboxamide
CID 154726171
4-(2-methylpiperidin-1-yl)but-2-enamide
CID 141030291
(E)-1-(4-aminopiperidin-1-yl)-4-pyrrolidin-1-ylbut-2-en-1-one
CID 70888666

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enamide?
The IUPAC name of 4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enamide (CID 175740698) is 4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enamide.
What is the SMILES notation for 4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enamide?
The canonical SMILES for 4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enamide is NC(=O)C=CCN1CC[C@H](F)C1.
What is the InChIKey of 4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enamide?
The InChIKey is AEXORYCIRZFRSW-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13FN2O/c9-7-3-5-11(6-7)4-1-2-8(10)12/h1-2,7H,3-6H2,(H2,10,12)/t7-/m0/s1.
What are the key properties of 4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enamide?
4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enamide has a molecular weight of 172.20 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enamide is sourced from PubChem (CID 175740698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).